3-Trifluoromethylthiophenyl isothiocyanate, with the molecular formula C8H4F3NS2, is a chemical compound derived from thiophenyl isothiocyanate, featuring a trifluoromethyl group attached to the thiophenyl ring. 3-TRIFLUOROMETHYLTHIOPHENYL ISOTHIOCYAN& is recognized for its strong and pungent odor and should be handled with caution due to its potential to cause irritation to the eyes, skin, and respiratory tract.

42729-26-0

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Basic information
1. Product Name: 3-TRIFLUOROMETHYLTHIOPHENYL ISOTHIOCYAN&
2. Synonyms: 3-TRIFLUOROMETHYLTHIOPHENYL ISOTHIOCYAN&;3-TRIFLUOROMETHYLTHIOPHENYL ISOTHIOCYANA
3. CAS NO:42729-26-0
4. Molecular Formula: C₈H₄F₃NS₂
5. Molecular Weight: 235.253
6. EINECS: N/A
7. Product Categories: Organic Building Blocks;Sulfur Compounds;Thiocyanates/Isothiocyanates;Building Blocks;Chemical Synthesis;Organic Building Blocks;Sulfur Compounds
8. Mol File: 42729-26-0.mol
Chemical Properties
1. Melting Point: N/A
2. Boiling Point: 230-244 °C(lit.)
3. Flash Point: 230 °F
4. Appearance: /
5. Density: 1.37 g/mL at 25 °C(lit.)
6. Vapor Pressure: 0.134mmHg at 25°C
7. Refractive Index: n20/D 1.586(lit.)
8. Storage Temp.: N/A
9. Solubility: N/A
10. CAS DataBase Reference: 3-TRIFLUOROMETHYLTHIOPHENYL ISOTHIOCYAN&(CAS DataBase Reference)
11. NIST Chemistry Reference: 3-TRIFLUOROMETHYLTHIOPHENYL ISOTHIOCYAN&(42729-26-0)
12. EPA Substance Registry System: 3-TRIFLUOROMETHYLTHIOPHENYL ISOTHIOCYAN&(42729-26-0)
Safety Data
1. Hazard Codes: C
2. Statements: 34
3. Safety Statements: 26-27-36/37/39-45
4. RIDADR: UN 1760 8/PG 2
5. WGK Germany: 3
6. RTECS:
7. HazardClass: N/A
8. PackingGroup: N/A
9. Hazardous Substances Data: 42729-26-0(Hazardous Substances Data)

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42729-26-0 Usage

Uses

Used in Organic Synthesis:
3-Trifluoromethylthiophenyl isothiocyanate is utilized as a reagent in organic synthesis for the introduction of the isothiocyanate functional group in various chemical reactions. Its unique trifluoromethyl group provides specific reactivity and selectivity, making it a valuable component in the synthesis of complex organic molecules.
Used in Pharmaceutical Industry:
In the pharmaceutical industry, 3-Trifluoromethylthiophenyl isothiocyanate is employed for the preparation of diverse molecules with potential biological activities. Its incorporation into drug molecules can enhance their pharmacological properties, such as potency, selectivity, and metabolic stability, contributing to the development of new therapeutic agents.

Check Digit Verification of cas no

The CAS Registry Mumber 42729-26-0 includes 8 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 5 digits, 4,2,7,2 and 9 respectively; the second part has 2 digits, 2 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 42729-26:
(7*4)+(6*2)+(5*7)+(4*2)+(3*9)+(2*2)+(1*6)=120
120 % 10 = 0
So 42729-26-0 is a valid CAS Registry Number.

InChI:InChI=1/C8H4F3NS2/c9-8(10,11)14-7-3-1-2-6(4-7)12-5-13/h1-4H

42729-26-0 Well-known Company Product Price

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(Code)Product description
CAS number
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Price
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Aldrich
(525375) 3-(Trifluoromethylthio)phenylisothiocyanate 97%
42729-26-0
525375-1G
2,837.25CNY
Detail

42729-26-0Upstream product

42729-26-0Downstream Products

611222-67-4 4-[1-methyl-2-(3-trifluoromethylsulfanyl-phenylamino)-1H-benzoimidazol-5-yloxy]-pyridine-2-carboxylic acid (2-hydroxy-ethyl)-amide

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